Structure of molecule 6823

Molecule card · MolClass #6823

85431-61-4

85431-61-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
6823
InChIKey
DDKJQSAECJSUNP-UHFFFAOYSA-N
Canonical SMILES
CC1C(O)CCC2=CC(=O)C3(OC3(C12(C)))C4(CO)(CO4)
Standard InChI
InChI=1S/C15H20O5/c1-8-10(17)4-3-9-5-11(18)15(14(6-16)7-19-14)12(20-15)13(8,9)2/h5,8,10,12,16-17H,3-4,6-7H2,1-2H3
Stored Murcko scaffold
O1CC1C23OC3C4C(=C[CH]2)CCCC4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
82.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
280.317 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.689
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 85431-61-4